Featured Publications

High-throughput computational screening of Heusler compounds with phonon considerations for enhanced material discovery

We have identified stable and functional Heusler compounds using a high-throughput computational screening approach that incorporates phonon calculations. By evaluating the thermodynamic and dynamical stability of ternary ordered Heusler compounds, we have discovered ~4,000 compounds that are likely stable.

Enda Xiao, Terumasa Tadano

High-throughput computational screening of Heusler compounds with phonon considerations for enhanced material discovery

Terahertz electric-field-driven dynamical multiferroicity in SrTiO$_3$

My experimental collaborators have demonstrated, for the first time, the emergence of magnetization due to time-dependent electric polarization in non-magnetic SrTIO$_3$. I contributed in deriving the parameters of the coupled anharmonic oscillator from first-princpiples self-consistent phonon calculations.

M Basini, M Pancaldi, B Wehinger, M Udina, V Unikandanunni, Terumasa Tadano, M C Hoffmann, A v Balatsky, S Bonetti

Terahertz electric-field-driven dynamical multiferroicity in SrTiO$_3$

Inverse-Perovskite Ba$_3$BO (B = Si and Ge) as a High Performance Environmentally Benign Thermoelectric Material with Low Lattice Thermal Conductivity

High energy-conversion efficiency ($ZT$) of thermoelectric materials has been achieved in heavy metal chalcogenides, but the use of …

Xinyi He, Shigeru Kimura, Takayoshi Katase, Terumasa Tadano, Satoru Matsuishi, Makoto Minohara, Hidenori Hiramatsu, Hiroshi Kumigashira, Hideo Hosono, Toshio Kamiya

Inverse-Perovskite Ba$_3$BO (B = Si and Ge) as a High Performance Environmentally Benign Thermoelectric Material with Low Lattice Thermal Conductivity

Ab initio structural optimization at finite temperatures based on anharmonic phonon theory: Application to the structural phase transitions of BaTiO$_3$

We formulate a first-principle scheme for structural optimization at finite temperature (T) based on the self-consistent phonon (SCP) …

Ryota Masuki, Takuya Nomoto, Ryotaro Arita, Terumasa Tadano

Ab initio structural optimization at finite temperatures based on anharmonic phonon theory: Application to the structural phase transitions of BaTiO$_3$

First-Principles Phonon Quasiparticle Theory Applied to a Strongly Anharmonic Halide Perovskite

Understanding and predicting lattice dynamics in strongly anharmonic crystals is one of the long-standing challenges in condensed …

Terumasa Tadano, Wissam a Saidi

First-Principles Phonon Quasiparticle Theory Applied to a Strongly Anharmonic Halide Perovskite

Recent Publications

Ryoma Asai, Ryotaro Arita, Takumi Chida, Ryota Masuki, Kazuhiko Kuroki, Terumasa Tadano (2025). Finite-temperature $textitab initio$ structural optimization of the bilayer nickelate superconductor La$_3$Ni$_2$O$_7$. arXiv [cond-mat.supr-con].

Masao Morishita, Terumasa Tadano, Yusuke Matsuoka, Taichi Abe (2025). Mechanism of solid ammonia stabilization at ambient temperature: Insights from thermodynamics, phonon calculation, and micromechanics. ACS Omega.

Koichi Oyanagi, Hossein Sepehri-Amin, Kenta Takamori, Terumasa Tadano, Takumi Imamura, Ren Nagasawa, Krishnan Mahalingam, Takamasa Hirai, Fuyuki Ando, Yuya Sakuraba, Satoru Kobayashi, Ken-Ichi Uchida (2025). Simultaneous achievement of large anomalous Nernst effect and reduced thermal conductivity in sintered polycrystalline topological Heusler ferromagnets. Acta Mater..

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